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zinc-database

Search the ZINC database by ID, SMILES, and supplier codes.

Updated Dec 17, 2025
Search Tags:#virtual screening#drug discovery#molecular docking#compound database#ZINC database
One-click install
npx skills add https://github.com/robotlearning123/claude-scientific-skills --skill zinc-database-robotlearning123
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: zinc-database
Source: https://github.com/robotlearning123/claude-scientific-skills/tree/main/scientific-skills/zinc-database
Command: npx skills add https://github.com/robotlearning123/claude-scientific-skills --skill zinc-database-robotlearning123

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires cartblanche22, zinc, and includes scripts (resource) and references (resource) and assets (resource) components.

What problem does it solve?

This Skill provides efficient access to a vast repository of purchasable compounds, simplifying virtual screening and drug discovery workflows.

Core Features & Use Cases

  • compound database access: Quick search by ZINC ID or SMILES, and retrieve compounds by supplier codes.
  • similarity search: Find analogs and similar compounds for virtual screening.
  • 3D structure access: Download 3D-ready structures for molecular docking.
  • Use Case: A researcher in drug discovery can use this Skill to search for compounds with specific properties to test against a given protein target.

Quick Start

Search for a compound by ZINC ID 'ZINC000000000001'.

Frequently Asked Questions about zinc-database

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I search the ZINC database for purchasable compounds by SMILES or ZINC ID?▼

You can search the ZINC database by entering a ZINC ID, SMILES string, or supplier code. The system retrieves compound data from the ZINC22 database to support your drug discovery workflow.

Can I download 3D-ready structures for molecular docking from the ZINC database?▼

Yes, you can download 3D-ready structures from the ZINC database for molecular docking. This feature supports retrieving optimized 3D conformations of purchasable compounds to test against protein targets.

What is the best way to find analogs for virtual screening using ZINC?▼

The best way to find analogs for virtual screening is using the similarity search function. This allows you to discover similar compounds based on a queried SMILES string or ZINC ID within the 230M+ compound repository.

Do I need the CartBlanche22 API to access the ZINC22 database?▼

Yes, accessing the ZINC22 database requires the CartBlanche22 API. These dependencies are mandatory for the Skill to query the 230M+ purchasable compounds and retrieve 3D structures for virtual screening.

Does the ZINC database support searching compounds by supplier codes?▼

Yes, the ZINC database supports searching compounds by supplier codes. This allows researchers to retrieve specific purchasable compounds directly from the 230M+ entry repository for drug discovery.

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